4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile

C27H31F6N3O — CID 172512703

IUPAC4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile
SMILESCCOC(C(F)(F)F)(C(F)(F)F)[C@]1(CCc2ccc(C#N)cc2)CCN(C(C)(C)c2ccc(C)nc2)C1
InChIInChI=1S/C27H31F6N3O/c1-5-37-25(26(28,29)30,27(31,32)33)24(13-12-20-7-9-21(16-34)10-8-20)14-15-36(18-24)23(3,4)22-11-6-19(2)35-17-22/h6-11,17H,5,12-15,18H2,1-4H3/t24-/m1/s1
InChIKeyMUKQCQIBSAHEOE-XMMPIXPASA-N
MW527.55 g/mol
LogP6.72
Rot. Bonds8

About 4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile

4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile (PubChem CID 172512703) has the molecular formula C27H31F6N3O and a molecular weight of 527.55 g/mol. Its IUPAC name is 4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile
PubChem CID172512703
Molecular FormulaC27H31F6N3O
Molecular Weight527.55 g/mol
Exact Mass527.24
IUPAC Name4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile
SMILESCCOC(C(F)(F)F)(C(F)(F)F)[C@]1(CCc2ccc(C#N)cc2)CCN(C(C)(C)c2ccc(C)nc2)C1
InChIInChI=1S/C27H31F6N3O/c1-5-37-25(26(28,29)30,27(31,32)33)24(13-12-20-7-9-21(16-34)10-8-20)14-15-36(18-24)23(3,4)22-11-6-19(2)35-17-22/h6-11,17H,5,12-15,18H2,1-4H3/t24-/m1/s1
InChIKeyMUKQCQIBSAHEOE-XMMPIXPASA-N
XLogP6.72
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile with MolForge

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Related Compounds

4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512404
2-[2-[(3S)-3-(2-ethoxypropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-indole
CID 166506627
5-[2-[3-(ethoxymethyl)-3-(2-phenylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 135322558
5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 162430524
5-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-pyridin-2-one
CID 166506556
5-[2-[(3S)-3-(methoxymethyl)-3-[2-(5-methylthiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 166506655
[difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl] carbamate
CID 162430433
2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole
CID 166506707
4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512633
4-[2-[3-(hydroxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-pyridin-2-one
CID 135322991
4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512518
5-[2-[3-[2-(4-chlorothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 162430520

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile (CID 172512703) is 4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile is CCOC(C(F)(F)F)(C(F)(F)F)[C@]1(CCc2ccc(C#N)cc2)CCN(C(C)(C)c2ccc(C)nc2)C1.
What is the InChIKey of 4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile?
The InChIKey is MUKQCQIBSAHEOE-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31F6N3O/c1-5-37-25(26(28,29)30,27(31,32)33)24(13-12-20-7-9-21(16-34)10-8-20)14-15-36(18-24)23(3,4)22-11-6-19(2)35-17-22/h6-11,17H,5,12-15,18H2,1-4H3/t24-/m1/s1.
What are the key properties of 4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile?
4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile has a molecular weight of 527.55 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile is sourced from PubChem (CID 172512703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).